LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# RESquared ellipsoids in LJ background fluid

units	     lj
atom_style   ellipsoid
dimension    2

lattice	     sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region	     box block 0 20 0 20 -0.5 0.5
create_box   2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
  1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 400 atoms
  Time spent = 0.000540733 secs

set	     group all type/fraction 2 0.1 95392
  45 settings made for type/fraction
set 	     type 1 mass 1.0
  355 settings made for mass
set 	     type 2 mass 1.5
  45 settings made for mass
set 	     type 1 shape 1 1 1
  355 settings made for shape
set 	     type 2 shape 3 1 1
  45 settings made for shape
set	     group all quat/random 18238
  400 settings made for quat/random

compute	     rot all temp/asphere
group	     spheroid type 1
355 atoms in group spheroid
variable     dof equal count(spheroid)+2
compute_modify rot extra/dof ${dof}
compute_modify rot extra/dof 357

velocity     all create 2.4 87287 loop geom

pair_style   resquared 4.0
pair_coeff   1 1 3.0 1 1 1 1 1 1 1 2.5
pair_coeff   1 2 3.0 1 1 1 1 0 0 0
pair_coeff   2 2 1.0 1 1 1 0.2 0 0 0

neighbor     0.8 bin

thermo_style custom step c_rot epair etotal press vol
thermo	     100

timestep     0.002

compute	     q all property/atom quatw quati quatj quatk

#dump	     1 all custom 100 dump.ellipse.resquared #	     id type x y z c_q[1] c_q[2] c_q[3] c_q[4]

#dump	     2 all image 100 image.*.jpg type type #	     zoom 1.6 center d 0.5 0.5 0.5
#dump_modify  2 pad 4 adiam 1 1.0 adiam 2 2.0

#dump	     3 all movie 100 movie.mpg type type #	     zoom 1.6 center d 0.5 0.5 0.5
#dump_modify  3 pad 4 adiam 1 1.0 adiam 2 2.0

fix	     1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 	       mtk no pchain 0 tchain 1
fix	     2 all enforce2d

compute_modify 1_temp extra/dof ${dof}
compute_modify 1_temp extra/dof 357

# equilibrate to shrink box around dilute system

run	     2000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 59 59 3
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair resquared, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.752 | 4.752 | 4.752 Mbytes
Step c_rot E_pair TotEng Press Volume 
       0    2.2718861            0        2.394      0.04788        20000 
     100    1.7443419            0    1.8381003  0.035765442    20557.278 
     200    2.2768798            0    2.3992621  0.046544845    20618.928 
     300    1.8573086            0    1.9571389   0.04239709    18464.842 
     400    2.1706741 -2.5275641e-05    2.2873225  0.066771565    13701.864 
     500     2.012561 0.0079467721     2.063898   0.10816504    8501.4958 
     600    2.1428003  0.083982458    2.2020759    0.3340759    4786.6892 
     700    2.0449292   0.17309565    2.1718849   0.78086274    2774.9262 
     800    1.9528849   0.31804014    2.2520272    1.8059473    1826.0933 
     900    1.6296095   0.24347613    1.8589813    1.7120274    1518.1139 
    1000    1.9349826   0.13913538    2.1125467    1.3044646    1519.7133 
    1100    2.1040629   0.11218748    2.2384236    1.0097965    1751.5229 
    1200    1.7801858  0.051922127    1.8564589   0.54836207    2198.0187 
    1300    2.3147158  0.049339841     2.390002   0.48871848    2754.4057 
    1400     1.754921  0.025804182     1.785499   0.28804529    3305.8359 
    1500    2.3701432  0.070771258    2.4523449   0.42290556    3531.1976 
    1600    1.7628065  0.054682596     1.830609   0.36138713    3319.2576 
    1700    2.2969598     0.130209     2.454872   0.73541699    2721.9102 
    1800    1.8253139   0.23039663    2.0810243    1.2065009    2155.7953 
    1900     2.017999   0.16257657    2.1664889    1.1654021    1815.9914 
    2000     1.973946   0.17086654    2.1754835    1.2957284    1669.0751 
Loop time of 1.62265 on 1 procs for 2000 steps with 400 atoms

Performance: 212984.850 tau/day, 1232.551 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.4048     | 1.4048     | 1.4048     |   0.0 | 86.57
Neigh   | 0.014643   | 0.014643   | 0.014643   |   0.0 |  0.90
Comm    | 0.011678   | 0.011678   | 0.011678   |   0.0 |  0.72
Output  | 0.00046086 | 0.00046086 | 0.00046086 |   0.0 |  0.03
Modify  | 0.18748    | 0.18748    | 0.18748    |   0.0 | 11.55
Other   |            | 0.003623   |            |       |  0.22

Nlocal:    400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    213 ave 213 max 213 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1884 ave 1884 max 1884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1884
Ave neighs/atom = 4.71
Neighbor list builds = 177
Dangerous builds = 144

# run dynamics on dense system

unfix	     1
fix	     1 all nve/asphere

run	     2000
Per MPI rank memory allocation (min/avg/max) = 4.754 | 4.754 | 4.754 Mbytes
Step c_rot E_pair TotEng Press Volume 
    2000     1.973946   0.17086654    2.1754835    1.2957284    1669.0751 
    2100    2.0234333   0.11888043     2.165674     1.056689    1669.0751 
    2200    1.9652317   0.18018588    2.1288332    1.3191509    1669.0751 
    2300    1.9982484    0.1453846    2.1438911    1.2670661    1669.0751 
    2400    1.9752559   0.16967804    2.1177286    1.3037679    1669.0751 
    2500     1.978203   0.16642164    2.1631435    1.2908362    1669.0751 
    2600    1.9587508   0.18695272    2.1506896    1.3513902    1669.0751 
    2700    1.9654455   0.17997217    2.1247901    1.3360491    1669.0751 
    2800    1.9870267   0.15716583    2.1207709    1.2045103    1669.0751 
    2900     1.923066   0.22448724    2.1353571    1.4964299    1669.0751 
    3000    2.0042113   0.13903206    2.1149788    1.2100652    1669.0751 
    3100    1.9543697   0.19149442    2.0984704    1.3409703    1669.0751 
    3200    1.9991114   0.14441985    2.1292353     1.175647    1669.0751 
    3300    1.9629782   0.18246606    2.1463675    1.3162684    1669.0751 
    3400    1.9403528    0.2063029    2.1687044    1.4952816    1669.0751 
    3500    1.9887416   0.15531264    2.1485278    1.2530419    1669.0751 
    3600    1.9732723    0.1717156    2.1755741    1.2958545    1669.0751 
    3700    2.0072829   0.13576753    2.1212377    1.1421359    1669.0751 
    3800    1.9581273   0.18762532    2.1743415    1.3711091    1669.0751 
    3900    1.9761639   0.16862987    2.1429576    1.3036491    1669.0751 
    4000    1.9615823   0.18390729      2.12447    1.4179639    1669.0751 
Loop time of 2.70201 on 1 procs for 2000 steps with 400 atoms

Performance: 127904.684 tau/day, 740.189 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.563      | 2.563      | 2.563      |   0.0 | 94.85
Neigh   | 0.0056589  | 0.0056589  | 0.0056589  |   0.0 |  0.21
Comm    | 0.014635   | 0.014635   | 0.014635   |   0.0 |  0.54
Output  | 0.00045729 | 0.00045729 | 0.00045729 |   0.0 |  0.02
Modify  | 0.11246    | 0.11246    | 0.11246    |   0.0 |  4.16
Other   |            | 0.00584    |            |       |  0.22

Nlocal:    400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    206 ave 206 max 206 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1872 ave 1872 max 1872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1872
Ave neighs/atom = 4.68
Neighbor list builds = 50
Dangerous builds = 0
Total wall time: 0:00:04
